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At least 91 records · Page 5

A duality-based coupling of Cosserat crystal plasticity and phase field theories for modeling grain refinement

High-rate deformation processes of metals entail intense grain refinement and special attention needs to be paid to capture the evolution of microstructure. In this article, a new formulation for coupling Cosserat crystal plasticity and phase field is developed. A common approach is to penalize kinematic incompatibility between lattice orientation and displacement-based elastic rotation. However, this can lead to significant solution sensitivity to the penalty parameter, resulting in low accuracy and convergence rates. To address these issues, a duality-based formulation is developed which directly imposes the rotational kinematic compatibility. A weak inf-sup-based skew-symmetric stress projection is introduced to suppress instabilities present in the dual formulation. An additional least squares stabilization is introduced to suppress the spurious lattice rotation with a suitable parameter range derived analytically and validated numerically. The required high-order continuity is attained by the reproducing kernel approximation. It is observed that equal order displacement-rotation-phase field approximations are stable, which allows efficient employment of the same set of shape functions for all independent variables. The proposed formulation is shown to yield superior accuracy and convergence with marginal parameter sensitivity compared to the penalty-based approach and successfully captures the dominant rotational recrystallization mechanism including block dislocation structures and grain boundary migration.

42 ENGINEERING↗

Narrow operator models of stellarator equilibria in Fourier Zernike basis

Numerical computation of the ideal magnetohydrodynamic (MHD) equilibrium magnetic field is at the base of stellarator optimisation and provides the starting point for solving more sophisticated partial differential equations like transport or turbulence models. Conventional approaches solve for a single stationary point of the ideal MHD equations, which is fully defined by three invariants and the numerical scheme employed by the solver. We present the first numerical approach that can solve for a continuous distribution of equilibria with fixed boundary and rotational transform, varying only the pressure invariant. This approach minimises the force residual by optimising parameters of multilayer perceptrons that map from a scalar pressure multiplier to the Fourier Zernike basis as implemented in the modern stellarator equilibrium solver DESC.

fusion plasma↗

Vortex fluidic regulated phospholipid equilibria involving liposomes down to sub-micelle size assemblies

Conventional channel-based microfluidic platforms have gained prominence in controlling the bottom-up formation of phospholipid based nanostructures including liposomes. However, there are challenges in the production of liposomes from rapidly scalable processes. These have been overcome using a vortex fluidic device (VFD), which is a thin film microfluidic platform rather than channel-based, affording ~110 nm diameter liposomes. The high yielding and high throughput continuous flow process has a 45° tilted rapidly rotating glass tube with an inner hydrophobic surface. Processing is also possible in the confined mode of operation which is effective for labelling pre-VFD-prepared liposomes with fluorophore tags for subsequent mechanistic studies on the fate of liposomes under shear stress in the VFD. In situ small-angle neutron scattering (SANS) established the co-existence of liposomes ~110 nm with small rafts, micelles, distorted micelles, or sub-micelle size assemblies of phospholipid, for increasing rotation speeds. The equilibria between these smaller entities and ~110 nm liposomes for a specific rotational speed of the tube is consistent with the spatial arrangement and dimensionality of topological fluid flow regimes in the VFD. The prevalence for the formation of ~110 nm diameter liposomes establishes that this is typically the most stable structure from the bottom-up self-assembly of the phospholipid and is in accord with dimensions of exosomes.

60 APPLIED LIFE SCIENCES↗

Rotating Detonation Engine Introduction [Webinar]

Turning a constant pressure combustor into a constant volume combustor changes it from a Brayton Cycle into a Humphrey Cycle. This allows it to extract more work from the fuel, increasing efficiency and reducing emissions. One way to create a constant volume combustor is by using a rotation detonation engine that introduces air and fuel continuously.

30 DIRECT ENERGY CONVERSION↗

Adaptation to climate change through strategic integration of long fallow into cropping system in a dryland Mediterranean-type environment

The crop-growing region of Western Australia characterized by a Mediterranean-type climate is projected to become warmer and drier. Appropriate selection of crop sequences will be of importance to cope with these climatic changes for this largest grain-producing region of Australia. Through linking a widely used crop model (APSIM), 26 General Circulation Models (GCMs) with one Shared Socioeconomic Pathway (SSP585) and economic analysis, we explored how the climate change would affect dryland wheat cropping and whether/how long fallow (the practice of leaving a field out of production for an entire growing season) could be integrated into wheat cropping system in Western Australia. The potential adaptation of long fallow into wheat system was assessed with four fixed rotations (fallow-wheat, fallow-wheat-wheat, fallow-wheat-wheat-wheat, and fallow-wheat-wheat-wheat-wheat) and four flexible sowing rule-based rotations (the land was fallowed if sowing rule was not met), compared with continuous wheat. The simulation results at four representing locations show that climate change would have negative impacts on both yield and economic return of continuous wheat cropping in Western Australia. Wheat after fallow out-yielded and out-profited wheat after wheat under future climate. But integrating fallow into wheat cropping systems with the above fixed rotations would lead to yield and economic loss. By contrast, cropping systems in which fallowing took place when sowing condition could not be met at a certain time would achieve comparable yield and economic return to continuous wheat, with wheat yield being only 5% less than continuous wheat and the gross margin being $12ha -1 more than continuous wheat averaged across locations. We highlight strategic integration of long fallow into cropping system in a dryland Mediterranean-type environment would have a great potential to cope with future climate change. These findings can be extended into other Mediterranean-type cropping regions in Australia and beyond.

54 ENVIRONMENTAL SCIENCES↗

Science–based maize stover removal can be sustainable

Maize (Zea mays L.) stover can be harvested for multiple uses or left in the field to sustain soil organic carbon (SOC), cycle essential plant nutrients, and protect soil health. This 13-yr field study quantified effects of no (0 Mg ha –1 yr –1 ), low (1.0–1.4 Mg ha –1 yr –1 ), moderate (3.5–4.0 Mg ha –1 yr –1 ), or high rates (4.7–5.4 Mg ha –1 yr –1 ) of stover harvest from either continuous maize or maize–soybean [Glycine max (L.) Merr.] rotation on grain yield, plant nutrient concentrations, and multiple soil properties at two sites in Iowa. Stover harvest increased plant macro- and micro-nutrient removal, but did not affect average grain yields of either crops. Soil inorganic carbon (IC), SOC, bulk density, pH, and cation exchange capacity (CEC) showed no significant differences due to stover harvest. Plant tissue and soil-test nutrient concentration effects were also minor and site-specific. Stover harvest significantly (p < .05) decreased exchangeable K and Ca concentrations by 8.3–23.8% and 0.3–22.5% but overall soil health indicator effects were minimal. Overall, based on crop yields, plant nutrient and soil-test concentrations, soil health indicators, and carbon sequestration estimates, maize stover harvest can be sustainable provided: (a) grain yields consistently exceed 11 Mg ha –1 , (b) stover removal does not exceed 40% of the aboveground biomass (i.e., 3.5–4.0 Mg ha –1 yr –1 ), and (c) plant nutrients (especially K) are closely monitored.

54 ENVIRONMENTAL SCIENCES↗

Compressive properties of silicone Bouligand structures

Abstract This article presents an examination of silicone, Bouligand lattices in compression. Appearing frequently in biological organisms and manufacturing design, Bouligand structures comprise layers of parallel strands or fibers oriented in a helical fashion. They can exhibit exceptional fracture resistance when composed of rigid or composite materials. The behavior of elastomeric Bouligand structures, however, is less well understood. Additively manufactured (AM) elastomeric lattices have applications in stress mitigation, medical devices, and soft robotics. This article demonstrates that Bouligand structures are a useful addition to the design space of AM elastomers. By adjusting the layer-rotation parameters, lattice stress can increase by more than 300% without altering the porosity. Additionally, we introduce path length metrics that help explain the observed relationship between layer rotation and compression response. Impact statement Additive manufacturing (AM) continues to push the boundary of manufacturable structures and enhance the ability to robustly design for specific properties and behaviors. The more we understand the design space of a novel AM microstructure, the greater its application range. In this article, we describe the mechanical behavior of helicoidal, elastomeric lattices and introduce path length metrics to help explain their stress response. We show that these structures can exhibit a large range of mechanical behaviors in compression, making them well suited for applications such as stress mitigation and impact absorption. Additionally, the path length metrics could become useful design tools and may be applicable to a larger set of cellular structures. These findings expand our ability to rapidly design materials with highly specific and customizable properties to meet the needs of modern engineering challenges. Graphical abstract

Van Meerbeek, I. M. (ORCID:000000021258132X)↗

Combustion Feature Characterization using Computer Vision Diagnostics within Rotating Detonation Combustors

Rotating detonation engines (RDEs) theoretically achieve pressure gain by continuously propagating detonation waves in a cylindrical annulus. Research aims to implement them in gas turbines for improved propulsion and power generation efficiency. Current diagnostic methods, such as point measurements and optical diagnostics, face limitations due to high data acquisition rates required to analyze rapid detonation interactions. In contrast, image classification and time series classification achieve real-time capabilities with rates of 4 and 5 Hz, respectively. Object detection offers the highest time-step resolution at 20 μsec, while real-time methods require longer resolutions of 80 msec, highlighting the advancements in diagnostic capabilities for RDEs.

May, Kristyn Johnson↗

Specification of EBR-II Contact Profilometry Data

All contact profilometry data stored in FIPD was originally measured using the HFEF vertical contact profilometer, which was an electronic gauge to measure the diameter profile of an element or capsule continuously over the region of interest. The element could be rotated as it passed through the probes if the wire wrap was not to be removed and the element could be returned to reactor for further irradiation. If the wire wrap was removed, the element could be drawn vertically through the probes, rotated, and the process repeated. In this way any cladding ovality could be observed. Figure 1 shows the setup used to measure the fuel pin diameter profile. The ambient temperature during the measurement was ~21-23 ºC. The cladding temperature during the measurement is considered to be similar to the ambient temperature by assuming the fuel decay heat did not impact the cladding temperature. Two documents contain most of the important details about contact profilometry measurements. The first one is the operational manual of the contact profilometer (title: Element contact profilometer operation and maintenance, HFEF/N OMM 4326, DOC. NO. W0202-0007-SA-01). This manual provides: (1) description of the contact profilometer including the functions of each component (support stage, sensing head, control system, and calibration standards, etc.); (2) step-by-step guidance on calibrations, operations, and measurements; and (3) maintenance procedures and other details of the contact profilometer. The second document is a publicly accessible report entitled “A Fuel-element Profilometer for the HFEF.” This report describes the development of the contact profilometer, including the design requirements, features, and details of each component, as well as the acceptance tests for the built system. This document is important because it reports the uncertainties of the measurements with detailed deduction procedures. The reported uncertainties should apply to all hard-copy contact profilometry data in FIPD. Some key information about contact profilometry measurements was extracted from these two documents. Combining the information with other sources, a specification for interpretating the contact profilometry data in FIPD was established.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Tuning structural, transport, and magnetic properties of epitaxial SrRu O 3 through Ba substitution

The perovskite ruthenates (A RuO 3 , A=Ca, Ba, or Sr) exhibit unique properties owing to a subtle interplay of crystal structure and electronic-spin degrees of freedom. Here, in this study, we demonstrate an intriguing continuous tuning of crystal symmetry from orthorhombic to tetragonal (no octahedral rotations) phases in epitaxial SrRuO 3 achieved via Ba substitution (Sr 1-x Ba x RuO 3 with 0 ≤ x ≤ 0.7 ). An initial Ba substitution to SrRuO 3 not only changes the ferromagnetic properties, but also tunes the perpendicular magnetic anisotropy via flattening the Ru–O–Ru bond angle (to 180°), resulting in the maximum Curie temperature and an extinction of RuO 6 rotational distortions at x≈0.20. For x ≤ 0.2, the reduction of RuO 6 octahedral rotational distortion dominantly enhances the ferromagnetism in the system, though competing with the effect of the RuO 6 tetragonal distortion. Further increasing Ba substitution (x > 0.2) gradually enhances the tetragonal-type distortion, resulting in the tuning of Ru-4d orbital occupancy and suppression of ferromagnetism. Our results demonstrate that isovalent substitution of the A-site cations significantly and controllably impacts both electronic and magnetic properties of perovskite oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Stellar Mass Black Hole Formation and Multimessenger Signals from Three-dimensional Rotating Core-collapse Supernova Simulations

We present self-consistent 3D core-collapse supernova simulations of a 40 ${M}_{\odot }$ progenitor model using the isotropic diffusion source approximation for neutrino transport and an effective general relativistic potential up to `0.9 s postbounce. We consider three different rotational speeds with initial angular velocities of ${{\rm{\Omega }}}_{0}=0$, 0.5, and 1 rad s -1 and investigate the impact of rotation on shock dynamics, black hole (BH) formation, and gravitational wave (GW) signals. The rapidly rotating model undergoes an early explosion at ~250 ms postbounce and shows signs of the low $T/| W| $ instability. We do not find BH formation in this model within ~460 ms postbounce. In contrast, we find BH formation at 776 ms postbounce and 936 ms postbounce for the nonrotating and slowly rotating models, respectively. The slowly rotating model explodes at ~650 ms postbounce, and the subsequent fallback accretion onto the proto–neutron star (PNS) results in BH formation. In addition, the standing accretion shock instability induces rotation of the PNS in the model that started with a nonrotating progenitor. Assuming conservation of specific angular momentum during BH formation, this corresponds to a BH spin parameter of a = J/M = 0.046. However, if no explosion sets in, all the angular momentum will eventually be accreted by the BH, resulting in a nonspinning BH. The successful explosion of the slowly rotating model drastically slows down the accretion onto the PNS, allowing continued cooling and contraction that results in an extremely high GW frequency (f ~ 3000 Hz) at BH formation, while the nonrotating model generates GW signals similar to our corresponding 2D simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

Intrinsic rotation modulation by diffusive neutral particles in tokamaks

Abstract The modulated transport model, a model kinetic ion transport equation for the pedestal and scrape-off layer (SOL), is generalized to self-consistently include effects of a single neutral particle species. The neutrals contribute additional transport terms, modifying the v ∥ -dependent orbit-averaged ion diffusivities of the original work and the resulting predicted intrinsic rotation of the ions. After making simplifying assumptions of the neutral transport, in particular taking the continuous transport limit via a short charge-exchange step expansion, we derive relatively simple analytic expressions that capture the diffusive neutral physics. Within the scope of the model’s validity, the neutral-driven intrinsic rotation can compete with the turbulence-driven intrinsic rotation. However, for physically motivated parameters, the neutral-driven intrinsic rotation appears negligible, either on a term-by-term basis or due to a strong cancellation between the neutral-driven momentum diffusion and pinch terms. It appears that a treatment containing finite charge-exchange steps is necessary to capture neutral transport of strong flow momentum into the confined region from the SOL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Uniaxial Strain Control of Bulk Ferromagnetism in Rare-Earth Titanates

The perovskite rare-earth titanates are model Mott insulators with magnetic ground states that are very sensitive to structural distortions. These distortions couple strongly to the orbital degrees of freedom and, in principle, it should be possible to tune the superexchange and the magnetic transition with strain. We investigate the representative system (Y,La,Ca)TiO 3 , which exhibits low crystallographic symmetry and no structural instabilities. From magnetic susceptibility measurements of the Curie temperature, we demonstrate direct, reversible, and continuous control of ferromagnetism by influencing the TiO 6 octahedral tilts and rotations with uniaxial strain. The relative change in T C as a function of strain is well described by ab initio calculations, which provides detailed understanding of the complex interactions among structural, orbital, and magnetic properties in rare-earth titanates. The demonstrated manipulation of octahedral distortions opens up far-reaching possibilities for investigations of electron-lattice coupling, competing ground states, and magnetic quantum phase transitions in a wide range of quantum materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

HydraGNN 2.0

HydraGNN is an Oak Ridge National Laboratory (ORNL)-branded implementation of distributed multi-tasking graph neural networks that supports several scientific applications within the ORNL portfolio to support the US-DOE mission. New or improved capabilities included in v2.0.0 release are as follows: 1) Enhancement in message passing layers through class inheritance 2) Adding transformation to ensure translation and rotation invariance 3) Supporting various optimizers 4) Atomic descriptors 5) Integration with continuous CI test 6) Distributed printouts and timers 7) Profiling 8) Support of ADIOS2 for scalable data loading 9) Large-scale system support, including Summit (ORNL) and Perlmutter (NERSC)

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

Reducing nitrous oxide emissions and optimizing nitrogen-use efficiency in dryland crop rotations with different nitrogen rates

Recent interests in improving agricultural production while minimizing environmental footprints emphasized the need for research on management strategies that reduce nitrous oxide (N 2 O) emissions and increase nitrogen-use efficiency (NUE) of cropping systems. This study aimed to evaluate N 2 O emissions, annualized crop grain yield, emission factor, and yield-scaled- and NUE-scaled N 2 O emissions under continuous spring wheat (Triticum aestivum L.) (CW) and spring wheat-pea (Pisum sativum L.) (WP) rotations with four N fertilization rates (0, 50, 100, and 150 kg N ha(-1)). The N 2 O fluxes peaked immediately after N fertilization, intense precipitation, and snowmelt, which accounted for 75-85% of the total annual flux. Cumulative N 2 O flux usually increased with increased N fertilization rate in all crop rotations and years. Annualized crop yield and NUE were greater in WP than CW for 0 kg N ha(-1) in all years, but the trend reversed with 100 kg N ha(-1) in 2013 and 2015. Crop yield maximized at 100 kg N ha(-1), but NUE declined linearly with increased N fertilization rate in all crop rotations and years. As N fertilization rate increased, N fertilizer-scaled N2O flux decreased, but NUE-scaled N 2 O flux increased non-linearly in all years, regardless of crop rotations. The yield-scaled N 2 O flux decreased from 0 to 50 kg N ha -1 and then increased with increased N fertilization rate. Because of non-significant difference of N 2 O fluxes between 50 and 100 kg N ha(-1), but increased crop yield, N 2 O emissions can be minimized while dryland crop yields and NUE can be optimized with 100 kg N ha -1 , regardless of crop rotations.

54 ENVIRONMENTAL SCIENCES↗

The impact of 17O + α reaction rate uncertainties on the s-process in rotating massive stars

ABSTRACT Massive stars are crucial to galactic chemical evolution for elements heavier than iron. Their contribution at early times in the evolution of the Universe, however, is unclear due to poorly constrained nuclear reaction rates. The competing 17O(α, γ)21Ne and 17O(α, n)20Ne reactions strongly impact weak s-process yields from rotating massive stars at low metallicities. Abundant 16O absorbs neutrons, removing flux from the s-process, and producing 17O. The 17O(α, n)20Ne reaction releases neutrons, allowing continued s-process nucleosynthesis, if the 17O(α, γ)21Ne reaction is sufficiently weak. While published rates are available, they are based on limited indirect experimental data for the relevant temperatures and, more importantly, no uncertainties are provided. The available nuclear physics has been evaluated, and combined with data from a new study of astrophysically relevant 21Ne states using the 20Ne(d, p)21Ne reaction. Constraints are placed on the ratio of the (α, n)/(α, γ) reaction rates with uncertainties on the rates provided for the first time. The new rates favour the (α, n) reaction and suggest that the weak s-process in rotating low-metallicity stars is likely to continue up to barium and, within the computed uncertainties, even to lead.

79 ASTRONOMY AND ASTROPHYSICS↗

Post-explosion Evolution of Core-collapse Supernovae

Here we investigate the post-explosion phase in core-collapse supernovae with 2D hydrodynamical simulations and a simple neutrino treatment. The latter allows us to perform 46 simulations and follow the evolution of the 32 explosion models during several seconds. We present a broad study based on three progenitors (11.2, 15, and 27 M ⊙ ), different neutrino heating efficiencies, and various rotation rates. We show that the first seconds after shock revival determine the final explosion energy, remnant mass, and properties of ejected matter. Our results suggest that a continued mass accretion increases the explosion energy even at late times. We link the late-time mass accretion to initial conditions such as rotation strength and shock deformation at explosion time. Only some of our simulations develop a neutrino-driven wind (NDW) that survives for several seconds. This indicates that NDWs are not a standard feature expected after every successful explosion. Even if our neutrino treatment is simple, we estimate the nucleosynthesis of the exploding models for the 15 M ⊙ progenitor after correcting the neutrino energies and luminosities to get a more realistic electron fraction.

79 ASTRONOMY AND ASTROPHYSICS↗

Systems with greater perenniality and crop diversity enhance soil biological health

Abstract Soil health has received heightened interest because of its association with long‐term agricultural sustainability and ecological benefits, including soil carbon (C) accumulation. We examined the effects of crop diversity and perenniality on soil biological health and assessed impacts on mineralization and C stabilization processes across 10 systems including four no‐till annual row crops, two monoculture perennials, and four polyculture perennials. Crop diversity increased soil biological health in both annual and perennial systems. Rotated annuals with a cover crop increased permanganate oxidizable C (POXC) and soil organic matter relative to continuous corn ( Zea mays L.). Perennial polycultures also had 88% and 23% greater mineralizable C relative to the annual and monoculture perennial systems, respectively. All polyculture perennials had significantly greater POXC relative to switchgrass ( Panicum virgatum L.) and annual systems, with the exception of restored prairie. Of the systems assessed in this study, incorporating perennial polycultures into rotations is the most effective way to increase soil biological health and enhance C stabilization.

54 ENVIRONMENTAL SCIENCES↗